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NpZnAsH2

Alexandria ALEX

Alex-ID: agm007296754 · Space group: Cmcm (#63)

Basic Information

Formula
NpZnAsH2
Alex-ID
agm007296754
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.22
ų
Cell a
5.5582
Å
Cell b
5.5582
Å
Cell c
6.4323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZnAsH2
Np
2.00 · 20.0%
Zn
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.2823
eV/atom
Corrected total energy
-53.5193
eV
Raw total energy
-53.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
15.8086
Total magnetisation
7.9637
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

NpAsH ZnH2 Zn

Computed at

2024-07-09 16:38:33.390535

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007296754).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007296754
data_agm007296754
_cell_length_a     5.55818
_cell_length_b     5.55818
_cell_length_c     6.43227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.67277
_cell_volume       131.22268
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.28415 0.71585 0.75000 1.00000
  Np2 Np 0.71585 0.28415 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  As1 As 0.57019 0.42981 0.75000 1.00000
  As2 As 0.42981 0.57019 0.25000 1.00000
  H1 H 0.82306 0.17694 0.92978 1.00000
  H2 H 0.17694 0.82306 0.07022 1.00000
  H3 H 0.82306 0.17694 0.57022 1.00000
  H4 H 0.17694 0.82306 0.42978 1.00000
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